A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes

Adam Gryff-Keller; Przemysław Szczeciński

doi:10.1039/c4ra01249f

A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes

RSC Advances ◽

10.1039/c4ra01249f ◽

2014 ◽

Vol 4 (52) ◽

pp. 27290-27296 ◽

Cited By ~ 8

Author(s):

Adam Gryff-Keller ◽

Przemysław Szczeciński

Keyword(s):

Dft Calculation ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Dft Methods ◽

Nmr Chemical Shifts ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Tricarbonylchromium Complexes

Carbon-13 isotropic shielding constants and C–F spin–spin coupling constants for fluorobenzene, 3- and 4-dimethylaminofluorobenzene as well as for their tricarbonylchromium complexes have been calculated using DFT methods.

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Chemical Shifts and Coupling Constants in Copper (I)-Compounds by 63Cu and 65Cu FT-NMR Studies

Zeitschrift für Naturforschung A ◽

10.1515/zna-1978-0905 ◽

1978 ◽

Vol 33 (9) ◽

pp. 1021-1024

Author(s):

O. Lutz ◽

H. Oehler ◽

P. Kroneck

Keyword(s):

Isotope Effect ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Nmr Studies ◽

Nmr Chemical Shifts ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Using 63Cu and 65Cu FT NMR, chemical shifts and large indirect spin-spin-coupling constants with phosphorus were measured in dissolved copper (I) compounds. The nuclear magnetic shielding constants derived from the chemical shifts were given in the atomic reference scale. No isotope effect for spin-spin-coupling constants was found.

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Semiempirical calculation of 29Si NMR chemical shifts and 29Si-13C spin-spin coupling constants in some substituted bridgehead polycycloalkanes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80021-9 ◽

1994 ◽

Vol 304 (3) ◽

pp. 247-254 ◽

Cited By ~ 9

Author(s):

D. Kovaček ◽

Z.B. Maksić ◽

S. Elbel ◽

J. Kudnig

Keyword(s):

Chemical Shifts ◽

Semiempirical Calculation ◽

Coupling Constants ◽

Spin Coupling ◽

29Si Nmr ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A Complete Set of NMR Chemical Shifts and Spin−Spin Coupling Constants forl-Alanyl-l-alanine Zwitterion and Analysis of Its Conformational Behavior

Journal of the American Chemical Society ◽

10.1021/ja0552343 ◽

2005 ◽

Vol 127 (48) ◽

pp. 17079-17089 ◽

Cited By ~ 23

Author(s):

Petr Bouř ◽

Miloš Buděšínský ◽

Vladimír Špirko ◽

Josef Kapitán ◽

Jaroslav Šebestík ◽

...

Keyword(s):

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Conformational Behavior ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Complete Set ◽

Spin Spin Coupling

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An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0378-2 ◽

2002 ◽

Vol 108 (4) ◽

pp. 240-245 ◽

Cited By ~ 13

Author(s):

Michal Jaszuński ◽

Grigory Dolgonos ◽

Helena Dodziuk

Keyword(s):

Ab Initio ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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1H and13C NMR chemical shifts and spin-spin coupling constants intrans- andcis-decalins

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1598 ◽

2005 ◽

Vol 43 (8) ◽

pp. 639-646 ◽

Cited By ~ 9

Author(s):

Helena Dodziuk ◽

Michał Jaszuński ◽

Wojciech Schilf

Keyword(s):

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

1H And13c Nmr ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Calculation of NMR Chemical Shifts and Spin−Spin Coupling Constants in the Monosaccharide Methyl-β-d-xylopyranoside Using a Density Functional Theory Approach†

The Journal of Physical Chemistry A ◽

10.1021/jp972071z ◽

1997 ◽

Vol 101 (50) ◽

pp. 9756-9762 ◽

Cited By ~ 24

Author(s):

M. Hricovíni ◽

O. L. Malkina ◽

F. Bízik ◽

L. Turi Nagy ◽

V. G. Malkin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Theory Approach ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Correlation between 29Si-15N spin-spin coupling constants and the 15N-NMR chemical shifts in silatranes

Chemistry of Heterocyclic Compounds ◽

10.1007/bf00482515 ◽

1989 ◽

Vol 25 (5) ◽

pp. 586-588 ◽

Cited By ~ 5

Author(s):

�. L. Kupche ◽

�. Lukevits

Keyword(s):

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

15N Nmr ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Relativistic DFT calculation of99Ru NMR parameters: chemical shifts and spin–spin coupling constants

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1412 ◽

2004 ◽

Vol 42 (S1) ◽

pp. S79-S87 ◽

Cited By ~ 35

Author(s):

Alessandro Bagno ◽

Marcella Bonchio

Keyword(s):

Dft Calculation ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Nmr Parameters ◽

Relativistic Dft ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Anisotropies in spin—spin coupling constants and chemical shifts as determined from the NMR spectra of molecules oriented by liquid crystal solvents

Progress in Nuclear Magnetic Resonance Spectroscopy ◽

10.1016/0079-6565(82)80004-6 ◽

1982 ◽

Vol 15 (3) ◽

pp. 249-290 ◽

Cited By ~ 93

Author(s):

J. Lounila ◽

J. Jokisaari

Keyword(s):

Liquid Crystal ◽

Nmr Spectra ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

Organic Chemistry Frontiers ◽

10.1039/d1qo00034a ◽

2021 ◽

Author(s):

Fabio Luiz Paranhos Costa ◽

Ana Carolina Ferreira de Albuquerque ◽

Rodolfo Goetze Fiorot ◽

Luciano Morais Lião ◽

Lucas Haidar Martorano ◽

...

Keyword(s):

Natural Products ◽

Structural Characterization ◽

Quantum Chemical ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Nmr Parameters ◽

Spin Coupling Constants ◽

Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

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